(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

C25H24F4N2O5S — CID 126649874

IUPAC(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOCCCOc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C25H24F4N2O5S/c1-34-11-3-12-35-21-14-16(25(27,28)29)6-8-19(21)18-10-13-36-22-15-17(7-9-20(18)22)37(32,33)31-24-5-2-4-23(26)30-24/h2,4-9,14-15,18H,3,10-13H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyQOFPFEIFBBRZJP-GOSISDBHSA-N
MW540.54 g/mol
LogP5.37
Rot. Bonds9

About (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide

(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126649874) has the molecular formula C25H24F4N2O5S and a molecular weight of 540.54 g/mol. Its IUPAC name is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID126649874
Molecular FormulaC25H24F4N2O5S
Molecular Weight540.54 g/mol
Exact Mass540.13
IUPAC Name(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESCOCCCOc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21
InChIInChI=1S/C25H24F4N2O5S/c1-34-11-3-12-35-21-14-16(25(27,28)29)6-8-19(21)18-10-13-36-22-15-17(7-9-20(18)22)37(32,33)31-24-5-2-4-23(26)30-24/h2,4-9,14-15,18H,3,10-13H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyQOFPFEIFBBRZJP-GOSISDBHSA-N
XLogP5.37
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126649874) is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is COCCCOc1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3cccc(F)n3)ccc21.
What is the InChIKey of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is QOFPFEIFBBRZJP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24F4N2O5S/c1-34-11-3-12-35-21-14-16(25(27,28)29)6-8-19(21)18-10-13-36-22-15-17(7-9-20(18)22)37(32,33)31-24-5-2-4-23(26)30-24/h2,4-9,14-15,18H,3,10-13H2,1H3,(H,30,31)/t18-/m1/s1.
What are the key properties of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 540.54 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(3-methoxypropoxy)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126649874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).